7-[2-(benzenesulfinyl)ethyl]-2-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

C17H21N3OS — CID 56781678

IUPAC7-[2-(benzenesulfinyl)ethyl]-2-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
SMILESCCc1ncc2c(n1)CN(CCS(=O)c1ccccc1)CC2
InChIInChI=1S/C17H21N3OS/c1-2-17-18-12-14-8-9-20(13-16(14)19-17)10-11-22(21)15-6-4-3-5-7-15/h3-7,12H,2,8-11,13H2,1H3
InChIKeyFICSMAPSIMZINN-UHFFFAOYSA-N
MW315.44 g/mol
LogP2.20
Rot. Bonds5

About 7-[2-(benzenesulfinyl)ethyl]-2-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

7-[2-(benzenesulfinyl)ethyl]-2-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (PubChem CID 56781678) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is 7-[2-(benzenesulfinyl)ethyl]-2-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name7-[2-(benzenesulfinyl)ethyl]-2-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
PubChem CID56781678
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name7-[2-(benzenesulfinyl)ethyl]-2-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
SMILESCCc1ncc2c(n1)CN(CCS(=O)c1ccccc1)CC2
InChIInChI=1S/C17H21N3OS/c1-2-17-18-12-14-8-9-20(13-16(14)19-17)10-11-22(21)15-6-4-3-5-7-15/h3-7,12H,2,8-11,13H2,1H3
InChIKeyFICSMAPSIMZINN-UHFFFAOYSA-N
XLogP2.20
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(benzenesulfinyl)ethyl]-2-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The IUPAC name of 7-[2-(benzenesulfinyl)ethyl]-2-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (CID 56781678) is 7-[2-(benzenesulfinyl)ethyl]-2-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.
What is the SMILES notation for 7-[2-(benzenesulfinyl)ethyl]-2-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The canonical SMILES for 7-[2-(benzenesulfinyl)ethyl]-2-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is CCc1ncc2c(n1)CN(CCS(=O)c1ccccc1)CC2.
What is the InChIKey of 7-[2-(benzenesulfinyl)ethyl]-2-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
The InChIKey is FICSMAPSIMZINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-2-17-18-12-14-8-9-20(13-16(14)19-17)10-11-22(21)15-6-4-3-5-7-15/h3-7,12H,2,8-11,13H2,1H3.
What are the key properties of 7-[2-(benzenesulfinyl)ethyl]-2-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?
7-[2-(benzenesulfinyl)ethyl]-2-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine has a molecular weight of 315.44 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(benzenesulfinyl)ethyl]-2-ethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 56781678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).